4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one

C15H22O2 — CID 88738434

IUPAC4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC(C=CO)=CCC1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C15H22O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5,7-9,14,16H,6,10H2,1-4H3
InChIKeyMGWQSVUKESKOHT-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.96
Rot. Bonds3

About 4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one

4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 88738434) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID88738434
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC(C=CO)=CCC1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C15H22O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5,7-9,14,16H,6,10H2,1-4H3
InChIKeyMGWQSVUKESKOHT-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one (CID 88738434) is 4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one is CC(C=CO)=CCC1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of 4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is MGWQSVUKESKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5,7-9,14,16H,6,10H2,1-4H3.
What are the key properties of 4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one?
4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 88738434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).